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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
H2CO Formaldehyde 121.9 122.9 -1.0
C4H10O Ethoxy ethane 110.0 110.7 -0.7
HCOOH Formic acid 124.1 126.8 -2.7
CHONH2 formamide 122.5 123.5 -1.0
C2H4O Ethylene oxide 114.7 115.2 -0.5
HOCH2COOH Hydroxyacetic acid 110.6 112.0 -1.4
CH2CHCHO Acrolein 121.3 122.3 -1.0
CH2CHCHO Acrolein 120.2 122.3 -2.1
C3H6O 2-Propen-1-ol 113.3 112.9 0.4
C3H6O 2-Propen-1-ol 107.3 111.2 -3.9
CH3OCHO methyl formate 109.3 127.0 -17.7
C4H4O Furan 115.9 116.1 -0.2
CH3OCH3 Dimethyl ether 107.1 106.5 0.7
CH3OCH3 Dimethyl ether 111.0 111.9 -0.9
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 109.7 112.0 -2.3
CH3CH2CHO Propanal 120.5 121.7 -1.2
C4H8O2 Ethyl acetate 108.3 109.0 -0.7
CH2O2 Dioxirane 115.8 116.1 -0.2
C3H3NO Oxazole 117.1 118.1 -1.0
C3H3NO Oxazole 116.9 117.6 -0.7
CH3OC2H5 Ethane, methoxy- 107.5 106.5 1.0
CH3OC2H5 Ethane, methoxy- 111.1 111.9 -0.9
CH3OC2H5 Ethane, methoxy- 110.3 110.6 -0.3
CH3CH(CH3)ONO Isopropyl nitrite 109.5 106.9 2.6
CH3NO3 Methyl nitrate 110.4 111.0 -0.6
CH3NO3 Methyl nitrate 103.4 102.6 0.8
CH3ONO Methyl nitrite 101.8 104.1 -2.3
CH3ONO Methyl nitrite 110.0 110.8 -0.9
HFCO formyl fluoride 127.3 128.0 -0.7
HCO Formyl radical 119.5 126.1 -6.6

B1B95/3-21G* for aHCO

Histogram of angle differences (in degrees) vs number of species


Differences greater than 6 are in the 6 bin. Differences less than -18 are in the -18 bin.

histogram chart 20
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-18 -16 -14 -12 -10 -8 -6 -4 -2 0 2 4 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3OCHO methyl formate -17.7
Most positive difference CH3CH(CH3)ONO Isopropyl nitrite 2.6